From 9da9ed5f001df2ab62458010ad53e69eba2ec8db Mon Sep 17 00:00:00 2001 From: SumitNegi7 Date: Sat, 24 Jul 2021 12:54:55 +0530 Subject: [PATCH 1/7] Add Vapor pressure --- src/data/vapor-pressure-constants.ts | 30 ++++++++++++++++++++++++++++ 1 file changed, 30 insertions(+) diff --git a/src/data/vapor-pressure-constants.ts b/src/data/vapor-pressure-constants.ts index 49d1609..e71a881 100644 --- a/src/data/vapor-pressure-constants.ts +++ b/src/data/vapor-pressure-constants.ts @@ -18,6 +18,36 @@ export const DIPPRVaporPressureDictionary: Record< pressureAtMinimumTemperature: 5.15e-1, pressureAtMaximumTemperature: 5.57e6, }, + + Acetalmide: { + name: 'Acetalmide', + formula: 'C2H5NO', + CAS: '60-35-5', + C1: 125.81, + C2: -12.376, + C3: -14.589, + C4: 5.0824e-6, + C5: 2, + minimumTemperature: 35.3, + maximumTemperature: 3.36e2, + pressureAtMinimumTemperature: 761, + pressureAtMaximumTemperature: 6.569e6, + }, + + AceticAcid: { + name: 'Acetic acid', + formula: 'C2H4O2', + CAS: '64-19-7', + C1: 5.27, + C2: -604.5, + C3: -4.298, + C4: 8.89e-18, + C5: 6, + minimumTemperature: 289.81, + maximumTemperature: 1.28, + pressureAtMinimumTemperature: 591.95, + pressureAtMaximumTemperature: 5.739e6, + }, } as const; export function calculateDIPPRVaporPressure( From 1fd1ee60dd151478fb008fb47b39ba4e79d8ed1f Mon Sep 17 00:00:00 2001 From: SumitNegi7 Date: Sat, 24 Jul 2021 14:08:05 +0530 Subject: [PATCH 2/7] add compounds to vapor pressure --- src/data/vapor-pressure-constants.ts | 45 ++++++++++++++++++++++++++++ 1 file changed, 45 insertions(+) diff --git a/src/data/vapor-pressure-constants.ts b/src/data/vapor-pressure-constants.ts index e71a881..b472707 100644 --- a/src/data/vapor-pressure-constants.ts +++ b/src/data/vapor-pressure-constants.ts @@ -48,6 +48,51 @@ export const DIPPRVaporPressureDictionary: Record< pressureAtMinimumTemperature: 591.95, pressureAtMaximumTemperature: 5.739e6, }, + + AceticAnhydride: { + name: 'Acetic anhydride', + formula: 'C2H4O2', + CAS: '108-24-7', + C1: 67.181, + C2: -746.47, + C3: -6.24, + C4: 6.86e-18, + C5: 6, + minimumTemperature: 200.15, + maximumTemperature: 4.1e2, + pressureAtMinimumTemperature: 606, + pressureAtMaximumTemperature: 4.0e6, + }, + + Acetone: { + name: 'Acetone', + formula: 'C3H6O', + CAS: '67-64-1', + C1: 69.006, + C2: -5599.6, + C3: -7.098, + C4: 6.223e-6, + C5: 2, + minimumTemperature: 178.45, + maximumTemperature: 2.79, + pressureAtMinimumTemperature: 508.2, + pressureAtMaximumTemperature: 4.709e6, + }, + + Acetonitrile: { + name: 'Acetonitrile', + formula: 'C3H3N', + CAS: '75-05-8', + C1: 46.735, + C2: -5126.18, + C3: -3.54, + C4: 1.4e-17, + C5: 6, + minimumTemperature: 178.45, + maximumTemperature: 2.79, + pressureAtMinimumTemperature: 508.2, + pressureAtMaximumTemperature: 4.709e6, + }, } as const; export function calculateDIPPRVaporPressure( From 6b4ca55f82bae1dcdeca7dd6505ec5aefdbcee41 Mon Sep 17 00:00:00 2001 From: SumitNegi7 Date: Sun, 25 Jul 2021 23:23:39 +0530 Subject: [PATCH 3/7] Add some vapor pressure compounds --- src/data/vapor-pressure-constants.ts | 110 +++++++++++++++++++++------ 1 file changed, 85 insertions(+), 25 deletions(-) diff --git a/src/data/vapor-pressure-constants.ts b/src/data/vapor-pressure-constants.ts index b472707..002824f 100644 --- a/src/data/vapor-pressure-constants.ts +++ b/src/data/vapor-pressure-constants.ts @@ -24,13 +24,13 @@ export const DIPPRVaporPressureDictionary: Record< formula: 'C2H5NO', CAS: '60-35-5', C1: 125.81, - C2: -12.376, + C2: -12376, C3: -14.589, C4: 5.0824e-6, C5: 2, - minimumTemperature: 35.3, - maximumTemperature: 3.36e2, - pressureAtMinimumTemperature: 761, + minimumTemperature: 353.33, + maximumTemperature: 761, + pressureAtMinimumTemperature: 3.36e2, pressureAtMaximumTemperature: 6.569e6, }, @@ -38,29 +38,29 @@ export const DIPPRVaporPressureDictionary: Record< name: 'Acetic acid', formula: 'C2H4O2', CAS: '64-19-7', - C1: 5.27, - C2: -604.5, - C3: -4.298, + C1: 53.27, + C2: -6304.5, + C3: -4.2985, C4: 8.89e-18, C5: 6, minimumTemperature: 289.81, - maximumTemperature: 1.28, - pressureAtMinimumTemperature: 591.95, + maximumTemperature: 591.95, + pressureAtMinimumTemperature: 1.28e3, pressureAtMaximumTemperature: 5.739e6, }, AceticAnhydride: { name: 'Acetic anhydride', - formula: 'C2H4O2', + formula: 'C4H6O3', CAS: '108-24-7', - C1: 67.181, - C2: -746.47, - C3: -6.24, + C1: 67.1818, + C2: -7463.47, + C3: -6.24388, C4: 6.86e-18, C5: 6, minimumTemperature: 200.15, - maximumTemperature: 4.1e2, - pressureAtMinimumTemperature: 606, + maximumTemperature: 606, + pressureAtMinimumTemperature: 4.1e-2, pressureAtMaximumTemperature: 4.0e6, }, @@ -70,28 +70,88 @@ export const DIPPRVaporPressureDictionary: Record< CAS: '67-64-1', C1: 69.006, C2: -5599.6, - C3: -7.098, - C4: 6.223e-6, + C3: -7.0985, + C4: 6.2237e-6, C5: 2, minimumTemperature: 178.45, - maximumTemperature: 2.79, - pressureAtMinimumTemperature: 508.2, + maximumTemperature: 508.2, + pressureAtMinimumTemperature: 2.79, pressureAtMaximumTemperature: 4.709e6, }, Acetonitrile: { name: 'Acetonitrile', - formula: 'C3H3N', + formula: 'C2H3N', CAS: '75-05-8', C1: 46.735, C2: -5126.18, - C3: -3.54, + C3: -3.54064, C4: 1.4e-17, C5: 6, - minimumTemperature: 178.45, - maximumTemperature: 2.79, - pressureAtMinimumTemperature: 508.2, - pressureAtMaximumTemperature: 4.709e6, + minimumTemperature: 229.32, + maximumTemperature: 545.5, + pressureAtMinimumTemperature: 1.71e2, + pressureAtMaximumTemperature: 4.85e6, + }, + + Acetylene: { + name: 'Acetylene', + formula: 'C2H2', + CAS: '74-86-2', + C1: 39.63, + C2: -2552.2, + C3: -2.78, + C4: 2.39e-16, + C5: 6, + minimumTemperature: 192.4, + maximumTemperature: 308.3, + pressureAtMinimumTemperature: 1.27e5, + pressureAtMaximumTemperature: 6.106e6, + }, + + Acrolein: { + name: 'Acrolein', + formula: 'C3H4O', + CAS: '107-02-8', + C1: 138.4, + C2: -7122.7, + C3: -19.638, + C4: 0.026447, + C5: 1, + minimumTemperature: 185.45, + maximumTemperature: 506, + pressureAtMinimumTemperature: 1.03e1, + pressureAtMaximumTemperature: 5.02e6, + }, + + Acrylicacid: { + name: 'AcrylicAcid', + formula: 'C3H4O2', + CAS: '79-10-7', + C1: 46.745, + C2: -6587.1, + C3: -3.2208, + C4: 5.2253e-7, + C5: 2, + minimumTemperature: 286.15, + maximumTemperature: 615, + pressureAtMinimumTemperature: 2.57e2, + pressureAtMaximumTemperature: 5.661e6, + }, + + Acrylonitrile: { + name: 'Acrylonitrile', + formula: 'C3H3N', + CAS: '107-13-1', + C1: 57.3157, + C2: -5662.2, + C3: -5.06221, + C4: 1.51e-17, + C5: 6, + minimumTemperature: 189.63, + maximumTemperature: 540, + pressureAtMinimumTemperature: 2.47, + pressureAtMaximumTemperature: 4.66e6, }, } as const; From 6ef813382f0a62064f138bbdd7c90e28d75ae886 Mon Sep 17 00:00:00 2001 From: SumitNegi7 Date: Mon, 26 Jul 2021 12:09:15 +0530 Subject: [PATCH 4/7] add compounds to vapor-pressure --- src/data/vapor-pressure-constants.ts | 150 +++++++++++++++++++++++++++ 1 file changed, 150 insertions(+) diff --git a/src/data/vapor-pressure-constants.ts b/src/data/vapor-pressure-constants.ts index 002824f..0def65c 100644 --- a/src/data/vapor-pressure-constants.ts +++ b/src/data/vapor-pressure-constants.ts @@ -153,6 +153,156 @@ export const DIPPRVaporPressureDictionary: Record< pressureAtMinimumTemperature: 2.47, pressureAtMaximumTemperature: 4.66e6, }, + + Air: { + name: 'Air', + formula: 'Mixture', + CAS: '132259-10-0', + C1: 21.662, + C2: -692.39, + C3: -0.39208, + C4: 0.0047574, + C5: 1, + minimumTemperature: 59.15, + maximumTemperature: 132.45, + pressureAtMinimumTemperature: 5.64e3, + pressureAtMaximumTemperature: 3.793e6, + }, + + Ammonia: { + name: 'Ammonia', + formula: 'NH3', + CAS: '7664-41-7', + C1: 90.483, + C2: -4669.7, + C3: -11.607, + C4: 0.017194, + C5: 1, + minimumTemperature: 195.41, + maximumTemperature: 405.65, + pressureAtMinimumTemperature: 6.11e3, + pressureAtMaximumTemperature: 1.13e7, + }, + + Anisole: { + name: 'Anisole', + formula: 'C7H8O', + CAS: '100-66-3', + C1: 128.06, + C2: -9307.7, + C3: -16.693, + C4: 0.014919, + C5: 1, + minimumTemperature: 235.65, + maximumTemperature: 645.6, + pressureAtMinimumTemperature: 2.45, + pressureAtMaximumTemperature: 4.273e6, + }, + + Argon: { + name: 'Argon', + formula: 'Ar', + CAS: '7440-37-1', + C1: 42.127, + C2: -1093.1, + C3: -4.1425, + C4: 0.000057254, + C5: 2, + minimumTemperature: 83.78, + maximumTemperature: 150.86, + pressureAtMinimumTemperature: 6.87e4, + pressureAtMaximumTemperature: 4.896e6, + }, + + Benzamide: { + name: 'Banzamide', + formula: 'C7H7NO', + CAS: '55-21-0', + C1: 85.474, + C2: -11932, + C3: -8.3348, + C4: 1.29e-18, + C5: 6, + minimumTemperature: 403, + maximumTemperature: 824, + pressureAtMinimumTemperature: 3.55e2, + pressureAtMaximumTemperature: 5.047e6, + }, + + Benzene: { + name: 'Benzene', + formula: 'C6H6', + CAS: '71-43-2', + C1: 83.107, + C2: -6486.2, + C3: -9.2194, + C4: 6.9844e-6, + C5: 2, + minimumTemperature: 278.68, + maximumTemperature: 562.05, + pressureAtMinimumTemperature: 4.76e3, + pressureAtMaximumTemperature: 4.875e6, + }, + + Benzenethiol: { + name: 'Benzenethiol', + formula: 'C6H6S', + CAS: '108-98-5', + C1: 77.765, + C2: -8455.1, + C3: -7.7404, + C4: 4.31e-18, + C5: 6, + minimumTemperature: 258.27, + maximumTemperature: 689, + pressureAtMinimumTemperature: 7.68, + pressureAtMaximumTemperature: 4.728e6, + }, + + BenzoicAcid: { + name: 'Benzoic acid', + formula: 'C7H6O2', + CAS: '65-85-0', + C1: 88.513, + C2: -11829, + C3: -8.6826, + C4: 2.32e-19, + C5: 6, + minimumTemperature: 395.45, + maximumTemperature: 751, + pressureAtMinimumTemperature: 7.96e2, + pressureAtMaximumTemperature: 4.469e6, + }, + + Benzonitrile: { + name: 'Benzonitrile', + formula: 'C7H5N', + CAS: '100-47-0', + C1: 55.0403, + C2: -7363.83, + C3: -4.50612, + C4: 1.95e-18, + C5: 6, + minimumTemperature: 260.28, + maximumTemperature: 702.3, + pressureAtMinimumTemperature: 5.4, + pressureAtMaximumTemperature: 4.215e6, + }, + + Benzophenone: { + name: 'Benzophenone', + formula: 'C13H10O', + CAS: '119-61-9', + C1: 88.404, + C2: -11769, + C3: -8.9014, + C4: 1.93e-18, + C5: 6, + minimumTemperature: 321.35, + maximumTemperature: 830, + pressureAtMinimumTemperature: 1.49, + pressureAtMaximumTemperature: 3.357e6, + }, } as const; export function calculateDIPPRVaporPressure( From ff9260b70b1f149752332cf6e34c85871440df61 Mon Sep 17 00:00:00 2001 From: maneetgoyal Date: Mon, 26 Jul 2021 14:20:55 +0530 Subject: [PATCH 5/7] feat: Add Critical Constants and Acentric Factors --- src/data/critical-constants-acentric-factor.ts | 18 ++++++++++++++++++ src/interfaces/utils.ts | 12 ++++++++++++ 2 files changed, 30 insertions(+) create mode 100644 src/data/critical-constants-acentric-factor.ts diff --git a/src/data/critical-constants-acentric-factor.ts b/src/data/critical-constants-acentric-factor.ts new file mode 100644 index 0000000..fcb8cf5 --- /dev/null +++ b/src/data/critical-constants-acentric-factor.ts @@ -0,0 +1,18 @@ +import { DIPPRCriticalConstantAndAcentricFactorProps } from '../interfaces/utils'; + +export const DIPPRThermalConductivityDictionary: Record< + string, + DIPPRCriticalConstantAndAcentricFactorProps +> = { + Acetaldehyde: { + name: 'Acetaldehyde', + formula: 'C2H4O', + CAS: '75-07-0', + molecularWeight: 44.05256, + criticalTemperature: 446, + criticalPressure: 5.57, + criticalVolume: 0.154, + criticalCompressibilityFactor: 0.221, + acentricFactor: 0.262493, + }, +}; \ No newline at end of file diff --git a/src/interfaces/utils.ts b/src/interfaces/utils.ts index 70b4c61..9210977 100644 --- a/src/interfaces/utils.ts +++ b/src/interfaces/utils.ts @@ -149,3 +149,15 @@ export interface DIPPRThermalConductivityProps { thermalConductivityAtMinimumTemperature: number; thermalConductivityAtMaximumTemperature: number; } + +export interface DIPPRCriticalConstantAndAcentricFactorProps { + name: string; + formula: string; + CAS: string; + molecularWeight: number; + criticalTemperature: number; + criticalPressure: number; + criticalVolume: number; + criticalCompressibilityFactor: number; + acentricFactor: number; +} From fc2ccc0f4014a6bd488387559311ae007b1fe1df Mon Sep 17 00:00:00 2001 From: maneetgoyal Date: Mon, 26 Jul 2021 14:26:02 +0530 Subject: [PATCH 6/7] Minor corrections --- src/data/critical-constants-acentric-factor.ts | 4 ++-- src/index.ts | 1 + 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/src/data/critical-constants-acentric-factor.ts b/src/data/critical-constants-acentric-factor.ts index fcb8cf5..2bcd388 100644 --- a/src/data/critical-constants-acentric-factor.ts +++ b/src/data/critical-constants-acentric-factor.ts @@ -1,6 +1,6 @@ import { DIPPRCriticalConstantAndAcentricFactorProps } from '../interfaces/utils'; -export const DIPPRThermalConductivityDictionary: Record< +export const DIPPRCriticalConstantsAndAcentricFactorDictionary: Record< string, DIPPRCriticalConstantAndAcentricFactorProps > = { @@ -15,4 +15,4 @@ export const DIPPRThermalConductivityDictionary: Record< criticalCompressibilityFactor: 0.221, acentricFactor: 0.262493, }, -}; \ No newline at end of file +}; diff --git a/src/index.ts b/src/index.ts index a217f89..c2db728 100644 --- a/src/index.ts +++ b/src/index.ts @@ -4,3 +4,4 @@ export * from './data/inchi-dictionary'; export * from './data/food-compounds'; export * from './data/density-constants'; export * from './data/thermal-conductivity-constants'; +export * from './data/critical-constants-acentric-factor'; From 1eae8758be1d8a19d678d7afc71d66b2f81bba56 Mon Sep 17 00:00:00 2001 From: maneetgoyal Date: Mon, 26 Jul 2021 15:39:00 +0530 Subject: [PATCH 7/7] docs: Add note branch naming convenstions --- README.md | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/README.md b/README.md index e796de6..f816d11 100644 --- a/README.md +++ b/README.md @@ -95,3 +95,17 @@ Per Palmer Group guidelines, [always use named exports.](https://github.com/palm ## Publishing to NPM We recommend using [np](https://github.com/sindresorhus/np). + +### Branching Workflows + +#### Branch naming conventions + +1. Use the following structure for naming any **feature branch**: `${username}/#${issue-number}-${some-title}`. +2. You can read more about the reasoning [here](https://deepsource.io/blog/git-branch-naming-conventions/). +3. The first portion of the branch name `${username}/...` is a "grouping token". It helps in clubing all the branches owned by a particular user. + +#### Pushing a new feature + +We follow the [Git Feature Branch Workflow](https://www.atlassian.com/git/tutorials/comparing-workflows/feature-branch-workflow) for pushing new features into the `master` branch. + +---